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CHEMBRIDGE-ZINC02881147

 MMsINC code: MMs00733925
Type: Ionized
Formula: C15H20F3N2O+
SMILES:   FC(F)(F)c1cc(NC(=O)C[NH+]2CCC(CC2)C)ccc1
InChI:   InChI=1/C15H19F3N2O/c1-11-5-7-20(8-6-11)10-14(21)19-13-4-2-3-12(9-13)15(16,17)18/h2-4,9,11H,5-8,10H2,1H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.332 g/mol  logS: -3.78639  SlogP: 2.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495548  Sterimol/B1: 3.20315  Sterimol/B2: 3.39343  Sterimol/B3: 3.60677
  Sterimol/B4: 5.59989  Sterimol/L: 16.3572 
 
 Surface and Volume Properties
  Accessible surface: 536.679  Positive charged surface: 325.062  Negative charged surface: 211.617  Volume: 279.5
  Hydrophobic surface: 355.637  Hydrophilic surface: 181.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00733924
CHEMBRIDGE-ZINC02881147